Summary: 106
Research Article
Received: 7 November 2008 Accepted: 17 May 2009 Published online in Wiley Interscience: 18 November 2009
(www.interscience.wiley.com) DOI 10.1002/jrs.2402
Cadmium­carbon wavenumber analysis using
B3LYP level theory calculations in
investigations of dimethylcadmium
decomposition
Young Seok Kim,a Yong Sun Won,a Nicol´o Omenettob
and Timothy J. Andersona
Computational chemistry has been widely used to understand homogeneous reactions and to support spectroscopy analysis.
Thus, it is a useful tool to understand gas-phase dynamics of metal organic chemical vapor deposition (MOCVD). In this study,
we report that the basis set selection possibly results in unequivocal peak assignment in Raman spectroscopy, especially when
an effective core potential (ECP) is employed. The basis set selection for the decompositionof dimethylcadmium (DMCd), for
example, was examined using five different ECPs (i.e. CRENBS, CRENBL, SDD, LanL2DZ and SBKJC for Cd atom combined with
STO-3G, 3-21G, 6-31G(d), 6-311G(d) and 6-311++G(2d,2p) for C and H atoms). The analyses demonstrated that the SDD/STO-
3G/3-21G combination for Cd/C/H atoms best reproduce the experimentally reported Cd­C vibrational stretching modes of
Cd(CH3)2 (DMCd) and ·CdCH3 (MMCd). Although the SDD/STO-3G/3-21G combination consists of simple and basic basis sets,
we found that a good potential balance between metal (Cd) and auxiliary (C) atoms is essential to estimate frequencies suitable
for spectroscopy analysis computationally. The same combination of basis set was then used to examine other possible reaction